Welcome to the Laboratory of Supramolecular Chemistry !

This laboratory has been founded in 2012 by Dr. Rodrigo Albuquerque at University of São Paulo, Brazil, and it is currently located at  Liverpool John Moores University, United Kingdom. 

We use molecular modelling techniques to investigate:


  • Self-assembled structures: properties and growth mechanism

   We are interested in understanding how monomers of organic molecules or transition metal complexes bearing different functionalities can self-assemble into supramolecules (Fig. 1), which may then exhibit new interesting properties. Here we use theoretical tools, like DFT or semiempirical calculations, as well as Molecular Dynamics (MD) simulations in order to address these questions. 

See: J. Am. Chem. Soc. 135 (2013) 2148-2151 ; Chem. Eur. J. 19 (2013) 1647-1657; Chem. Eur. J. 22 (2016) 17681-17689.



  • Simulation of nanomaterials

    Properties of hybrid nanomaterials containing nanoparticles (NP), ceramics and/or supramolecules are investigated by means of Molecular Dynamics (MD) techniques. One snapshot obtained from a MD simulation of NP@ceramics is shown in Fig. 2. The development of new potentials for describing the interactions within these materials is pursued. Collaboration with experimental groups is a valuable tool to get more insight on the properties of different nanomaterials, as well as to help design new materials exhibiting desired properties. 

   The concept of short time-scale mean square displacement was developed to describe localized atomic mobilities in nanoparticles (Fig. 3), and was used together with quantum-chemical Density-of-States to get a qualitative picture of how catalytic activity changes over different regions of the NPs.




  • Spectroscopic investigation of transition-metal complexes

   The study of the properties of coordination compounds (geometry, excited states, theoretical emission quantum yield - see Fig. 4) is of interest and it is carried out through the use of computational chemistry methods (DFT, ab initio or semiempirical) as well as by means of the ligand field theory. Supramolecular aggregation of coordination compounds is also investigated using theoretical tools. 


See: J. Am. Chem. Soc. 135 (2013) 2148-2151 ; Eur. J. Inorg. Chem. (2013) 5064-5070; Dalton Trans. 45 (2016) 17652-17661

 




Figure 1






Figure 2

Figure 3





Figure 4